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164251580 molecular structure
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4-ethyl-8-methyl-2-oxo-2H-chromen-7-yl (2S)-2-{[(benzyloxy)carbonyl]amino}-3-(1H-indol-3-yl)propanoate

ChemBase ID: 195670
Molecular Formular: C31H28N2O6
Molecular Mass: 524.56382
Monoisotopic Mass: 524.19473663
SMILES and InChIs

SMILES:
c12c(c(cc(=O)o2)CC)ccc(c1C)OC(=O)[C@@H](NC(=O)OCc1ccccc1)Cc1c[nH]c2c1cccc2
Canonical SMILES:
CCc1cc(=O)oc2c1ccc(c2C)OC(=O)[C@H](Cc1c[nH]c2c1cccc2)NC(=O)OCc1ccccc1
InChI:
InChI=1S/C31H28N2O6/c1-3-21-16-28(34)39-29-19(2)27(14-13-24(21)29)38-30(35)26(15-22-17-32-25-12-8-7-11-23(22)25)33-31(36)37-18-20-9-5-4-6-10-20/h4-14,16-17,26,32H,3,15,18H2,1-2H3,(H,33,36)/t26-/m0/s1
InChIKey:
OSXFVPIJVWDXGO-SANMLTNESA-N

Cite this record

CBID:195670 http://www.chembase.cn/molecule-195670.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-ethyl-8-methyl-2-oxo-2H-chromen-7-yl (2S)-2-{[(benzyloxy)carbonyl]amino}-3-(1H-indol-3-yl)propanoate
IUPAC Traditional name
4-ethyl-8-methyl-2-oxochromen-7-yl (2S)-2-{[(benzyloxy)carbonyl]amino}-3-(1H-indol-3-yl)propanoate
PubChem SID
164251580
PubChem CID
1799127

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 1799127 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 13.075378  H Acceptors
H Donor LogD (pH = 5.5) 6.210339 
LogD (pH = 7.4) 6.210338  Log P 6.210339 
Molar Refractivity 145.8443 cm3 Polarizability 57.38141 Å3
Polar Surface Area 106.72 Å2 Rotatable Bonds 10 
Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Product Information Bioassay(PubChem)
Description
L-isomer expand Show data source
Classification
Derivatives & analogs of Natural Compounds expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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